Beta12-opted.cif

data_Beta12-opted
_audit_creation_date              2023-10-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PMMM'
_symmetry_Int_Tables_number       47
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -x,y,-z
  x,-y,-z
  -x,-y,-z
  x,y,-z
  x,-y,z
  -x,y,z
_cell_length_a                    5.4000
_cell_length_b                    2.9559
_cell_length_c                    10.0363
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
B1     B     0.16372   0.50000   0.00000   0.00000  Uiso   1.00
B2     B     0.50000   0.50000   0.00000   0.00000  Uiso   1.00
B3     B     0.32942   0.00000   0.00000   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1     B2      1.816   .     S
B1     B1      1.768   2_565 S
B1     B3      1.728   .     S
B1     B3      1.728   1_565 S
B2     B1      1.816   2_665 S
B2     B3      1.741   .     S
B2     B3      1.741   2_665 S
B2     B3      1.741   2_655 S
B2     B3      1.741   1_565 S
B3     B1      1.728   1_545 S
B3     B2      1.741   1_545 S
B3     B3      1.842   2_655 S